Thank you Paul, for your reply! I was not able to locate the exact dictionary
but I think I was searching probably in the right folder… what is the file type
I should be looking for?
More pressing questions for me are about REDUCE that’s used in COOT:
1. In COOT, does REDUCE take into accoun
Hello Kate,
Attached is an example conn file: it is in a folder called
coot-molprobity and has the required format for input to Reduce.
> In COOT, does REDUCE take into account pH and local changes in pKa of
atoms when determining protonation states?
In SMILES-speak: NCC(=O)[OH] and [NH3+
